Materials Data on BaFe2Se3 by Materials Project

Abstract

BaFe2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.78 Å. Fe2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.43–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.